Molecule card · MolClass #18014
1946828
1946828: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 18014
- InChIKey
- QBCSKDDXCWSUIG-OQLLNIDSSA-N
- Canonical SMILES
- CCOC(=O)c2c(C)nc(NN=Cc1ccccc1)s2
- Standard InChI
- InChI=1S/C14H15N3O2S/c1-3-19-13(18)12-10(2)16-14(20-12)17-15-9-11-7-5-4-6-8-11/h4-9H,3H2,1-2H3,(H,16,17)/b15-9+
- Stored Murcko scaffold
- N(=Cc1ccccc1)Nc2nccs2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
- 2070110#17161
- BTB 05144#80324
- BTB 05178#80833
- Br.CC(=NNc1nc(C(C)(C)C)cs1)c1ccc(Cl)c(Cl)c1#150764
- Br.CC(C)(C)c1csc(NN=Cc2ccc(Cl)cc2)n1#151763
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.354 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.997
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Auto-fluorescence Prediction
Dataset #13 · 1946828